methyl[(3-methyl-1H-indol-2-yl)methyl][(1-methylpiperidin-2-yl)methyl]amine

• ChemBase编号: 710670
• 分子式: C18H27N3
• 平均质量: 285.42708
• 单一同位素质量: 285.22049788
• SMILES: c1([nH]c2c(c1C)cccc2)CN(CC1N(C)CCCC1)C
• Canonical SMILES: CN(Cc1[nH]c2c(c1C)cccc2)CC1CCCCN1C
• InChI: InChI=1S/C18H27N3/c1-14-16-9-4-5-10-17(16)19-18(14)13-20(2)12-15-8-6-7-11-21(15)3/h4-5,9-10,15,19H,6-8,11-13H2,1-3H3
• InChIKey: NMIVGVKENJQLSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methyl-1H-indol-2-yl)methyl][(1-methylpiperidin-2-yl)methyl]amine
• IUPAC传统名: methyl[(3-methyl-1H-indol-2-yl)methyl][(1-methylpiperidin-2-yl)methyl]amine
• 别名: N-methyl-1-(3-methyl-1H-indol-2-yl)-N-[(1-methylpiperidin-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 16.766912
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.3373062
• LogD (pH = 7.4): 1.2275904
• Log P: 3.3756049
• 摩尔折射率: 90.4372 cm^3
• 极化性: 36.30699 Å^3
• 极化表面积: 22.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.42
• LOG S: -3.19
• 极化表面积: 22.27 Å^2
• 可自由旋转的化学键: 4